(2S)-2-amino-2-(2-methylsulfanylethyl)octadecanoic acid

C21H43NO2S — CID 151512340

IUPAC(2S)-2-amino-2-(2-methylsulfanylethyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCC[C@](N)(CCSC)C(=O)O
InChIInChI=1S/C21H43NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22,20(23)24)18-19-25-2/h3-19,22H2,1-2H3,(H,23,24)/t21-/m0/s1
InChIKeyPSSRHMJFCXFGFF-NRFANRHFSA-N
MW373.65 g/mol
LogP6.39
Rot. Bonds19

About (2S)-2-amino-2-(2-methylsulfanylethyl)octadecanoic acid

(2S)-2-amino-2-(2-methylsulfanylethyl)octadecanoic acid (PubChem CID 151512340) has the molecular formula C21H43NO2S and a molecular weight of 373.65 g/mol. Its IUPAC name is (2S)-2-amino-2-(2-methylsulfanylethyl)octadecanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(2-methylsulfanylethyl)octadecanoic acid
PubChem CID151512340
Molecular FormulaC21H43NO2S
Molecular Weight373.65 g/mol
Exact Mass373.30
IUPAC Name(2S)-2-amino-2-(2-methylsulfanylethyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCC[C@](N)(CCSC)C(=O)O
InChIInChI=1S/C21H43NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22,20(23)24)18-19-25-2/h3-19,22H2,1-2H3,(H,23,24)/t21-/m0/s1
InChIKeyPSSRHMJFCXFGFF-NRFANRHFSA-N
XLogP6.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.65
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2-methylsulfanylethyl)octadecanoic acid?
The IUPAC name of (2S)-2-amino-2-(2-methylsulfanylethyl)octadecanoic acid (CID 151512340) is (2S)-2-amino-2-(2-methylsulfanylethyl)octadecanoic acid.
What is the SMILES notation for (2S)-2-amino-2-(2-methylsulfanylethyl)octadecanoic acid?
The canonical SMILES for (2S)-2-amino-2-(2-methylsulfanylethyl)octadecanoic acid is CCCCCCCCCCCCCCCC[C@](N)(CCSC)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-(2-methylsulfanylethyl)octadecanoic acid?
The InChIKey is PSSRHMJFCXFGFF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H43NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22,20(23)24)18-19-25-2/h3-19,22H2,1-2H3,(H,23,24)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-2-(2-methylsulfanylethyl)octadecanoic acid?
(2S)-2-amino-2-(2-methylsulfanylethyl)octadecanoic acid has a molecular weight of 373.65 g/mol, XLogP of 6.39, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2-methylsulfanylethyl)octadecanoic acid is sourced from PubChem (CID 151512340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).